################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Entry_ID 2071 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_one . 2071 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 7 7 PHE H H 1 8.82 . . 1 . . . . . . . . 2071 1 2 . 1 1 10 10 VAL H H 1 8.86 . . 1 . . . . . . . . 2071 1 3 . 1 1 11 11 ALA H H 1 8.26 . . 1 . . . . . . . . 2071 1 4 . 1 1 14 14 LEU H H 1 9.07 . . 1 . . . . . . . . 2071 1 5 . 1 1 23 23 ASN H H 1 8.33 . . 1 . . . . . . . . 2071 1 6 . 1 1 27 27 LYS H H 1 10.13 . . 1 . . . . . . . . 2071 1 7 . 1 1 31 31 GLN H H 1 9.32 . . 1 . . . . . . . . 2071 1 8 . 1 1 40 40 GLY HA2 H 1 2.42 . . 1 . . . . . . . . 2071 1 9 . 1 1 40 40 GLY HA3 H 1 2.42 . . 1 . . . . . . . . 2071 1 10 . 1 1 49 49 LYS H H 1 7.8 . . 1 . . . . . . . . 2071 1 11 . 1 1 51 51 ILE HB H 1 1.46 . . 1 . . . . . . . . 2071 1 12 . 1 1 52 52 GLY H H 1 9.07 . . 1 . . . . . . . . 2071 1 13 . 1 1 52 52 GLY HA2 H 1 3.92 . . 1 . . . . . . . . 2071 1 14 . 1 1 52 52 GLY HA3 H 1 3.92 . . 1 . . . . . . . . 2071 1 15 . 1 1 53 53 GLY H H 1 9.47 . . 1 . . . . . . . . 2071 1 16 . 1 1 54 54 ASP H H 1 8.72 . . 1 . . . . . . . . 2071 1 17 . 1 1 56 56 PHE H H 1 9.03 . . 1 . . . . . . . . 2071 1 18 . 1 1 58 58 ASN H H 1 6.42 . . 1 . . . . . . . . 2071 1 19 . 1 1 70 70 THR H H 1 8.11 . . 1 . . . . . . . . 2071 1 20 . 1 1 71 71 TRP H H 1 9.06 . . 1 . . . . . . . . 2071 1 21 . 1 1 71 71 TRP HE1 H 1 8.76 . . 1 . . . . . . . . 2071 1 22 . 1 1 72 72 ARG H H 1 8.67 . . 1 . . . . . . . . 2071 1 23 . 1 1 72 72 ARG HA H 1 5.12 . . 1 . . . . . . . . 2071 1 24 . 1 1 72 72 ARG HB2 H 1 .34 . . 1 . . . . . . . . 2071 1 25 . 1 1 72 72 ARG HB3 H 1 .34 . . 1 . . . . . . . . 2071 1 26 . 1 1 73 73 GLU H H 1 7.97 . . 1 . . . . . . . . 2071 1 27 . 1 1 73 73 GLU HA H 1 5.95 . . 1 . . . . . . . . 2071 1 28 . 1 1 73 73 GLU HB2 H 1 2.13 . . 1 . . . . . . . . 2071 1 29 . 1 1 73 73 GLU HB3 H 1 2.13 . . 1 . . . . . . . . 2071 1 30 . 1 1 74 74 ALA H H 1 9.31 . . 1 . . . . . . . . 2071 1 31 . 1 1 74 74 ALA HA H 1 4.91 . . 1 . . . . . . . . 2071 1 32 . 1 1 74 74 ALA HB1 H 1 1.11 . . 1 . . . . . . . . 2071 1 33 . 1 1 74 74 ALA HB2 H 1 1.11 . . 1 . . . . . . . . 2071 1 34 . 1 1 74 74 ALA HB3 H 1 1.11 . . 1 . . . . . . . . 2071 1 35 . 1 1 75 75 ASP H H 1 9.37 . . 1 . . . . . . . . 2071 1 36 . 1 1 75 75 ASP HB2 H 1 3.23 . . 2 . . . . . . . . 2071 1 37 . 1 1 75 75 ASP HB3 H 1 2.67 . . 2 . . . . . . . . 2071 1 38 . 1 1 76 76 ILE H H 1 8.03 . . 1 . . . . . . . . 2071 1 39 . 1 1 77 77 ASN H H 1 8.68 . . 1 . . . . . . . . 2071 1 40 . 1 1 81 81 GLY H H 1 8.84 . . 1 . . . . . . . . 2071 1 41 . 1 1 84 84 ASN H H 1 9.11 . . 1 . . . . . . . . 2071 1 42 . 1 1 84 84 ASN HB2 H 1 3.43 . . 2 . . . . . . . . 2071 1 43 . 1 1 84 84 ASN HB3 H 1 3.1 . . 2 . . . . . . . . 2071 1 44 . 1 1 85 85 SER H H 1 8.35 . . 1 . . . . . . . . 2071 1 45 . 1 1 85 85 SER HA H 1 4.38 . . 1 . . . . . . . . 2071 1 46 . 1 1 86 86 ASP H H 1 7.86 . . 1 . . . . . . . . 2071 1 47 . 1 1 86 86 ASP HB2 H 1 3.08 . . 2 . . . . . . . . 2071 1 48 . 1 1 86 86 ASP HB3 H 1 2.34 . . 2 . . . . . . . . 2071 1 49 . 1 1 87 87 ARG H H 1 9.34 . . 1 . . . . . . . . 2071 1 50 . 1 1 87 87 ARG HA H 1 5.11 . . 1 . . . . . . . . 2071 1 51 . 1 1 87 87 ARG HB2 H 1 1.34 . . 1 . . . . . . . . 2071 1 52 . 1 1 87 87 ARG HB3 H 1 1.34 . . 1 . . . . . . . . 2071 1 53 . 1 1 89 89 LEU H H 1 9.32 . . 1 . . . . . . . . 2071 1 54 . 1 1 89 89 LEU HD11 H 1 .73 . . 2 . . . . . . . . 2071 1 55 . 1 1 89 89 LEU HD12 H 1 .73 . . 2 . . . . . . . . 2071 1 56 . 1 1 89 89 LEU HD13 H 1 .73 . . 2 . . . . . . . . 2071 1 57 . 1 1 89 89 LEU HD21 H 1 .31 . . 2 . . . . . . . . 2071 1 58 . 1 1 89 89 LEU HD22 H 1 .31 . . 2 . . . . . . . . 2071 1 59 . 1 1 89 89 LEU HD23 H 1 .31 . . 2 . . . . . . . . 2071 1 60 . 1 1 92 92 SER H H 1 7.98 . . 1 . . . . . . . . 2071 1 61 . 1 1 96 96 ILE HA H 1 5.44 . . 1 . . . . . . . . 2071 1 62 . 1 1 98 98 LYS HA H 1 5.76 . . 1 . . . . . . . . 2071 1 63 . 1 1 98 98 LYS HB2 H 1 1.72 . . 1 . . . . . . . . 2071 1 64 . 1 1 98 98 LYS HB3 H 1 1.72 . . 1 . . . . . . . . 2071 1 65 . 1 1 99 99 THR H H 1 8.97 . . 1 . . . . . . . . 2071 1 66 . 1 1 100 100 THR H H 1 8.96 . . 1 . . . . . . . . 2071 1 67 . 1 1 100 100 THR HA H 1 5.26 . . 1 . . . . . . . . 2071 1 68 . 1 1 102 102 HIS H H 1 9.23 . . 1 . . . . . . . . 2071 1 69 . 1 1 102 102 HIS HA H 1 3.59 . . 1 . . . . . . . . 2071 1 70 . 1 1 102 102 HIS HB2 H 1 2.82 . . 1 . . . . . . . . 2071 1 71 . 1 1 102 102 HIS HB3 H 1 2.82 . . 1 . . . . . . . . 2071 1 72 . 1 1 102 102 HIS HD2 H 1 8.63 . . 1 . . . . . . . . 2071 1 73 . 1 1 102 102 HIS HE1 H 1 7.25 . . 1 . . . . . . . . 2071 1 74 . 1 1 103 103 TYR H H 1 7.5 . . 1 . . . . . . . . 2071 1 75 . 1 1 103 103 TYR HD1 H 1 6.51 . . 1 . . . . . . . . 2071 1 76 . 1 1 103 103 TYR HD2 H 1 6.51 . . 1 . . . . . . . . 2071 1 77 . 1 1 104 104 GLN H H 1 7.28 . . 1 . . . . . . . . 2071 1 78 . 1 1 104 104 GLN HB2 H 1 1.9 . . 1 . . . . . . . . 2071 1 79 . 1 1 104 104 GLN HB3 H 1 1.9 . . 1 . . . . . . . . 2071 1 80 . 1 1 105 105 THR H H 1 9.72 . . 1 . . . . . . . . 2071 1 81 . 1 1 106 106 PHE H H 1 8.54 . . 1 . . . . . . . . 2071 1 82 . 1 1 109 109 LYS H H 1 8.91 . . 1 . . . . . . . . 2071 1 stop_ save_